6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C18H14ClF3N6O4 — CID 174227941

IUPAC6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C(=O)O)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H14ClF3N6O4/c1-8(9-4-3-7-23-14(9)19)32-17(31)25-15-12(26-27-28(15)2)11-6-5-10(16(29)30)13(24-11)18(20,21)22/h3-8H,1-2H3,(H,25,31)(H,29,30)
InChIKeyAMHOAFJVHQVPTO-UHFFFAOYSA-N
MW470.80 g/mol
LogP3.95
Rot. Bonds5

About 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 174227941) has the molecular formula C18H14ClF3N6O4 and a molecular weight of 470.80 g/mol. Its IUPAC name is 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID174227941
Molecular FormulaC18H14ClF3N6O4
Molecular Weight470.80 g/mol
Exact Mass470.07
IUPAC Name6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C(=O)O)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H14ClF3N6O4/c1-8(9-4-3-7-23-14(9)19)32-17(31)25-15-12(26-27-28(15)2)11-6-5-10(16(29)30)13(24-11)18(20,21)22/h3-8H,1-2H3,(H,25,31)(H,29,30)
InChIKeyAMHOAFJVHQVPTO-UHFFFAOYSA-N
XLogP3.95
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 174227941) is 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(C(=O)O)c(C(F)(F)F)n2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AMHOAFJVHQVPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O4/c1-8(9-4-3-7-23-14(9)19)32-17(31)25-15-12(26-27-28(15)2)11-6-5-10(16(29)30)13(24-11)18(20,21)22/h3-8H,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 470.80 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 174227941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).